Chemical Components in the PDB

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Q77 : Summary

Code

Q77

One-letter code

X

Molecule name

5,7-dimethyl-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione

Systematic names

ProgramVersionName
ACDLabs 12.01 5,7-dimethyl-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione
OpenEye OEToolkits 2.0.7 5,7-dimethyl-1,1-bis(oxidanylidene)-4~{H}-1$l^{6},2,4-benzothiadiazin-3-one

Formula

C9 H10 N2 O3 S

Formal charge

0

Molecular weight

226.252 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc1cc2c(c(C)c1)NC(NS2(=O)=O)=O
SMILES CACTVS 3.385 Cc1cc(C)c2NC(=O)N[S](=O)(=O)c2c1
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(c2c(c1)S(=O)(=O)NC(=O)N2)C
Canonical SMILES CACTVS 3.385 Cc1cc(C)c2NC(=O)N[S](=O)(=O)c2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(c2c(c1)S(=O)(=O)NC(=O)N2)C

IUPAC InChI

InChI=1S/C9H10N2O3S/c1-5-3-6(2)8-7(4-5)15(13,14)11-9(12)10-8/h3-4H,1-2H3,(H2,10,11,12)

IUPAC InChI key

OLDBDPLNTRFOOO-UHFFFAOYSA-N
Q77

wwPDB Information

Atom count

25 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-09-27

Last modified at

2019-12-13

Status

Released

Obsoleted

Not Assigned



Q77 : Atoms of Molecule

Total Number of Atoms: 25
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C14 C C1 N N N 0 4.016 1.421 -0.002
2 C15 C C2 N N N 0 1.696 -3.014 0.0
3 C04 C C6 N Y N 0 0.388 -0.871 0.0
4 C01 C C3 N Y N 0 2.738 0.622 -0.001
5 C02 C C4 N Y N 0 2.784 -0.76 0.0
6 C03 C C5 N Y N 0 1.624 -1.509 0.0
7 N07 N N1 N N N 0 -0.796 -1.593 0.0
8 C05 C C7 N Y N 0 0.366 0.526 0.0
9 C06 C C8 N Y N 0 1.511 1.27 0.005
10 C08 C C9 N N N 0 -2.054 -1.181 0.0
11 N09 N N2 N N N 0 -2.479 0.105 0.0
12 O11 O O1 N N N 0 -2.912 -2.042 0.0
13 O12 O O2 N N N 0 -1.365 1.93 -1.245
14 O13 O O3 N N N 0 -1.365 1.931 1.244
15 S10 S S1 N N N 0 -1.253 1.253 0.0
16 H141 H H1 N N N 0 4.327 1.61 1.026
17 H143 H H2 N N N 0 4.794 0.861 -0.52
18 H142 H H3 N N N 0 3.85 2.37 -0.512
19 H153 H H4 N N N 0 1.714 -3.377 1.028
20 H152 H H5 N N N 0 0.825 -3.42 -0.513
21 H151 H H6 N N N 0 2.602 -3.334 -0.514
22 H021 H H7 N N N 0 3.741 -1.262 0.0
23 H061 H H8 N N N 0 1.462 2.349 0.009
24 H071 H H9 N N N 0 -0.684 -2.556 0.0
25 H1 H H10 N N N 0 -3.419 0.344 -0.001



Q77 : Chemical Bonds

Total Number of Bonds: 26
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C15 C03 C C sing 1.51 N N
2 C03 C02 C C doub 1.38 N Y
3 C03 C04 C C sing 1.39 N Y
4 O11 C08 O C doub 1.22 N N
5 N07 C04 N C sing 1.39 N N
6 N07 C08 N C sing 1.32 N N
7 C02 C01 C C sing 1.38 N Y
8 C04 C05 C C doub 1.4 N Y
9 C08 N09 C N sing 1.35 N N
10 C01 C14 C C sing 1.51 N N
11 C01 C06 C C doub 1.39 N Y
12 N09 S10 N S sing 1.68 N N
13 C05 C06 C C sing 1.37 N Y
14 C05 S10 C S sing 1.77 N N
15 O12 S10 O S doub 1.42 N N
16 S10 O13 S O doub 1.42 N N
17 C14 H141 C H sing 1.09 N N
18 C14 H143 C H sing 1.09 N N
19 C14 H142 C H sing 1.09 N N
20 C15 H153 C H sing 1.09 N N
21 C15 H152 C H sing 1.09 N N
22 C15 H151 C H sing 1.09 N N
23 C02 H021 C H sing 1.08 N N
24 C06 H061 C H sing 1.08 N N
25 N07 H071 N H sing 0.97 N N
26 N09 H1 N H sing 0.97 N N



Q77 : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
Q77 6ugn Open in New Window Bound ligand 2 1
Q77 6ugo Open in New Window Bound ligand 3 1